5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin

C40H31N5O2 — CID 136862430

About 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin

5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin (PubChem CID 136862430) has the molecular formula C40H31N5O2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin.

Molecular Properties

• Compound Name: 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin
• PubChem CID: 136862430
• Molecular Formula: C40H31N5O2
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.25
• IUPAC Name: 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin
• SMILES: Cc1ccc(-c2c3nc(c4cc([N+](=O)[O-])c([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2[nH]4)C=C3)cc1
• InChI: InChI=1S/C40H31N5O2/c1-23-4-10-26(11-5-23)37-30-17-16-29(41-30)35-22-36(45(46)47)40(44-35)39(28-14-8-25(3)9-15-28)34-21-20-33(43-34)38(32-19-18-31(37)42-32)27-12-6-24(2)7-13-27/h4-22,42-44H,1-3H3/b35-29-,37-30-,37-31-,38-32-,38-33-,39-34-,40-39-
• InChIKey: SOLWMVRCFNSKEQ-RIKWOJAGSA-N
• XLogP: 10.53
• TPSA: 103.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin?

The IUPAC name of 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin (CID 136862430) is 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin.

What is the SMILES notation for 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin?

The canonical SMILES for 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin is Cc1ccc(-c2c3nc(c4cc([N+](=O)[O-])c([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2[nH]4)C=C3)cc1.

What is the InChIKey of 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin?

The InChIKey is SOLWMVRCFNSKEQ-RIKWOJAGSA-N. The full InChI is InChI=1S/C40H31N5O2/c1-23-4-10-26(11-5-23)37-30-17-16-29(41-30)35-22-36(45(46)47)40(44-35)39(28-14-8-25(3)9-15-28)34-21-20-33(43-34)38(32-19-18-31(37)42-32)27-12-6-24(2)7-13-27/h4-22,42-44H,1-3H3/b35-29-,37-30-,37-31-,38-32-,38-33-,39-34-,40-39-.

What are the key properties of 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin?

5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin has a molecular weight of 613.72 g/mol, XLogP of 10.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin is sourced from PubChem (CID 136862430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).